2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid

C28H29NO6 — CID 3264368

IUPAC2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)coc3c(C)c2oc1=O)C(=O)O
InChIInChI=1S/C28H29NO6/c1-5-15(2)24(27(31)32)29-23(30)12-11-19-16(3)20-13-21-22(18-9-7-6-8-10-18)14-34-25(21)17(4)26(20)35-28(19)33/h6-10,13-15,24H,5,11-12H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyWEBLCJCZEJHALC-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.37
Rot. Bonds8

About 2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid

2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid (PubChem CID 3264368) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is 2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid
PubChem CID3264368
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)coc3c(C)c2oc1=O)C(=O)O
InChIInChI=1S/C28H29NO6/c1-5-15(2)24(27(31)32)29-23(30)12-11-19-16(3)20-13-21-22(18-9-7-6-8-10-18)14-34-25(21)17(4)26(20)35-28(19)33/h6-10,13-15,24H,5,11-12H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyWEBLCJCZEJHALC-UHFFFAOYSA-N
XLogP5.37
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid
CID 3800092
3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3828683
3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3631759
(2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid
CID 6351665
3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3559385
4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3276801
2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3762348
2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid
CID 3840770
(2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 6851181
3-methyl-2-[[2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]acetyl]amino]butanoic acid
CID 3720647
(2R)-3-methyl-2-[[2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]acetyl]amino]butanoic acid
CID 124536322
(2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid
CID 177429749

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid (CID 3264368) is 2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)coc3c(C)c2oc1=O)C(=O)O.
What is the InChIKey of 2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid?
The InChIKey is WEBLCJCZEJHALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c1-5-15(2)24(27(31)32)29-23(30)12-11-19-16(3)20-13-21-22(18-9-7-6-8-10-18)14-34-25(21)17(4)26(20)35-28(19)33/h6-10,13-15,24H,5,11-12H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid?
2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid has a molecular weight of 475.54 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 3264368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).